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theochem / denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe
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sj keyword in GPAW #3

Open vladislavivanistsev opened 2 years ago

vladislavivanistsev commented 2 years ago

sj keyword in GPAW prevents denspart-from-gpaw from generating the density.npz

sj provides parameters for the Solvation Jellium Model, which sets a charge on the atomistic model and a counter-charge on the jellium. Such model allows to generating cube files and (supposedly) obtaining the MBIS charges.

See https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/electrostatics/sjm/solvated_jellium_method.html#solvated-jellium-method and https://wiki.fysik.dtu.dk/gpaw/documentation/sjm/sjm.html

tovrstra commented 1 year ago

Can you give a minimal example of a GPAW calculation with the sj flag, which is should be usable as input?

The Jellium density itself seems unfit for an atoms-in-molecules analysis because it lacks any atomic structure. I assume only partitioning of a solute is of interest?